2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H33NO5 — CID 90377449

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC(=O)Nc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C26H33NO5/c1-7-21(28)27-19-13-15(2)22(18-10-11-20-17(14-18)9-8-12-31-20)23(16(19)3)24(25(29)30)32-26(4,5)6/h10-11,13-14,24H,7-9,12H2,1-6H3,(H,27,28)(H,29,30)
InChIKeyUGHSBJPIEBXWSB-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.58
Rot. Bonds6

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377449) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377449
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCC(=O)Nc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c1C
InChIInChI=1S/C26H33NO5/c1-7-21(28)27-19-13-15(2)22(18-10-11-20-17(14-18)9-8-12-31-20)23(16(19)3)24(25(29)30)32-26(4,5)6/h10-11,13-14,24H,7-9,12H2,1-6H3,(H,27,28)(H,29,30)
InChIKeyUGHSBJPIEBXWSB-UHFFFAOYSA-N
XLogP5.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377449) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCC(=O)Nc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(OC(C)(C)C)C(=O)O)c1C.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UGHSBJPIEBXWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-7-21(28)27-19-13-15(2)22(18-10-11-20-17(14-18)9-8-12-31-20)23(16(19)3)24(25(29)30)32-26(4,5)6/h10-11,13-14,24H,7-9,12H2,1-6H3,(H,27,28)(H,29,30).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 439.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).